CID 118003

32837-36-8

Structural Information

Molecular Formula

C₁₂H₂₃NO₂

SMILES

CCCCC(CC)CNC(=O)CC(=O)C

InChI

InChI=1S/C12H23NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h11H,4-9H2,1-3H3,(H,13,15)

InChIKey

FVFRXXNXIQJSEB-UHFFFAOYSA-N

Compound name

N-(2-ethylhexyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 622
Patents: 213.17288 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	214.18016	154.2
[M+Na]+	236.16210	161.4
[M+NH4]+	231.20670	160.0
[M+K]+	252.13604	156.7
[M-H]-	212.16560	152.6
[M+Na-2H]-	234.14755	155.1
[M]+	213.17233	154.3
[M]-	213.17343	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe